3-acetamido-3-(4-bromophenyl)propanoic acid

C11H12BrNO3 — CID 44890937

IUPAC3-acetamido-3-(4-bromophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyPZUQNQCQELEZKE-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.10
Rot. Bonds4

About 3-acetamido-3-(4-bromophenyl)propanoic acid

3-acetamido-3-(4-bromophenyl)propanoic acid (PubChem CID 44890937) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)propanoic acid
PubChem CID44890937
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name3-acetamido-3-(4-bromophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyPZUQNQCQELEZKE-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)propanoic acid (CID 44890937) is 3-acetamido-3-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)propanoic acid is CC(=O)NC(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)propanoic acid?
The InChIKey is PZUQNQCQELEZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-3-(4-bromophenyl)propanoic acid?
3-acetamido-3-(4-bromophenyl)propanoic acid has a molecular weight of 286.13 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 44890937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).